HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.592 | 14.390 | 17.450 | 95.31 | 93.93 | 90.28 | - | - | Download CIF |
| MACE | P-1 (2) | 7.507 | 14.182 | 17.387 | 95.18 | 93.60 | 90.48 | -1263.134 eV | 0.55% | Download CIF |
| MACE-OFF | P-1 (2) | 7.555 | 14.335 | 17.370 | 95.59 | 93.94 | 90.33 | -139050.814 kJ/mol | 0.25% | Download CIF |
| UMA Best | P-1 (2) | 7.595 | 14.402 | 17.460 | 95.32 | 93.93 | 90.29 | -1259.753 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.490 | 14.022 | 17.493 | 94.42 | 92.46 | 91.00 | -1263.149 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.654 | 13.834 | 17.405 | 95.15 | 95.63 | 91.91 | -139050.729 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.756 | 13.944 | 17.607 | 94.78 | 95.22 | 91.94 | -1259.628 eV | 1.35% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.